CID 491251

(2s)-4-[4-[(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-hydroxy-3-oxo-propyl]anilino]-2-hydroxy-4-oxo-butanoic acid

Structural Information

Molecular Formula
C31H32N4O8
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NC(=O)C[C@@H](C(=O)O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C31H32N4O8/c36-26(31(41)42)16-27(37)32-21-9-6-18(7-10-21)14-24(30(39)40)34-29(38)19-8-11-25-23(15-19)33-28(20-12-13-43-17-20)35(25)22-4-2-1-3-5-22/h6-13,15,17,22,24,26,36H,1-5,14,16H2,(H,32,37)(H,34,38)(H,39,40)(H,41,42)/t24-,26-/m0/s1
InChIKey
PBWOWPDEZAIUBY-AHWVRZQESA-N
Compound name
(2S)-4-[4-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]anilino]-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.222 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.22928 228.2
[M+Na]+ 611.21122 225.6
[M-H]- 587.21472 236.0
[M+NH4]+ 606.25582 226.9
[M+K]+ 627.18516 225.4
[M+H-H2O]+ 571.21926 218.9
[M+HCOO]- 633.22020 237.8
[M+CH3COO]- 647.23585 256.4
[M+Na-2H]- 609.19667 222.2
[M]+ 588.22145 227.0
[M]- 588.22255 227.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.